Geometry & MOs

Info

ID:	224367
PubChem CID:	85342122
Reduced:	NSO7C16H21 (1)
Stoich.:	ABC7D16E21 (1)
Weight, g/mol:	374.230453
ΔH_f, kcal/mol:	-292.1
Dipole, Da:	4.42
IP(EA), eV:	-10.0(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C(C1(CCNC(=O)O1)C)OS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations